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BaAc2Hg3

Alexandria ALEX

Alex-ID: agm040657424 · Space group: P-3m1 (#164)

Basic Information

Formula
BaAc2Hg3
Alex-ID
agm040657424
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
411.10
ų
Cell a
5.7765
Å
Cell b
5.7765
Å
Cell c
14.2260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAc2Hg3
Ba
2.00 · 16.7%
Ac
4.00 · 33.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.4499
eV/atom
Corrected total energy
-27.8440
eV
Raw total energy
-27.8440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6571
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

BaAcHg2 AcHg

Computed at

2025-04-15 04:13:35

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040657424).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm040657424
data_agm040657424
_cell_length_a     5.77654
_cell_length_b     5.77654
_cell_length_c     14.22603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       411.10240
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.33333 0.66667 0.16809 1.00000
  Ba2 Ba 0.66667 0.33333 0.83191 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.33333 0.66667 0.66646 1.00000
  Ac3 Ac 0.66667 0.33333 0.33354 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.33333 0.66667 0.91759 1.00000
  Hg2 Hg 0.66667 0.33333 0.57773 1.00000
  Hg3 Hg 0.00000 0.00000 0.25711 1.00000
  Hg4 Hg 0.00000 0.00000 0.74289 1.00000
  Hg5 Hg 0.33333 0.66667 0.42227 1.00000
  Hg6 Hg 0.66667 0.33333 0.08241 1.00000
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